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Compound Detail

CHEMBL441618

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CN1CCc2ccccc2Cc2[nH]c3ccccc3c2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441618
Phase Preclinical
Structure Type MOL
InChI Key YEWGIGCYIAMFMA-UHFFFAOYSA-N
11
Targets
39
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
3.79
ALogP
1
HBA
1
HBD
19.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22N2
MW 290.41
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.20

Activity Summary

Ki 32 meas. best 10.1
IC50 7 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 Ki 10.1 10.1 0.1 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.73 8.3456 1.9 9
D(2) dopamine receptor
CHEMBL339
 Ki 8.22 8.22 6.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 8.12 8.0467 7.5 6
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.96 7.96 11.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.72 7.46 19.0 7
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.7 7.7 20.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.59 7.5233 25.9 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.97 6.97 108.0 2
Unchecked
CHEMBL612545
 Ki 6.96 6.96 109.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.3 5.0714 5011.9 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 0.08 nM 10.1 Binding affinity against Dopamine receptor D1 of rat striatal receptor using [3H... 10821720
D(1A) dopamine receptor Ki = 1.862 nM 8.73 Displacement of [3H]SCH23390 from human cloned dopamine D1 receptor 18534847
D(1A) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]SCH-23390 from human cloned D1 dopamine receptor incubated f... -
D(1A) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]SCH 23390 from human cloned dopamine D1 receptor expressed i... 17188870
D(1A) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]SCH 23390 from D1 dopamine receptor 16539400
D(1A) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]SCH 23390 from human D1 dopamine receptor expressed in HEK29... 17034146
D(1A) dopamine receptor Ki = 2.951 nM 8.53 Displacement of [3H]-SCH23390 from D1 receptor (unknown origin) expressed in HEK... 34797051
D(1A) dopamine receptor Ki = 2.93 nM 8.53 Displacement of [3H]-SCH23390 from D1 receptor (unknown origin) expressed in HEK... 34797051
D(2) dopamine receptor Ki = 6.0 nM 8.22 Binding affinity against Dopamine receptor D2 of rat striatal mambranes using [3... 10821720
D(1B) dopamine receptor Ki = 7.5 nM 8.12 Displacement of [3H]SCH 23390 from human D5 dopamine receptor expressed in HEK29... 17034146
D(1B) dopamine receptor Ki = 7.5 nM 8.12 Binding affinity to D5 dopamine receptor by radioligand binding assay 16539400
D(1B) dopamine receptor Ki = 7.5 nM 8.12 Binding affinity to human cloned dopamine D5 receptor expressed in HEK 293 cells 17188870
D(1B) dopamine receptor Ki = 7.5 nM 8.12 Binding affinity to human cloned D5 dopamine receptor incubated for 90 mins by r... -
Adrenergic receptor alpha-1 Ki = 11.0 nM 7.96 Binding affinity against Alpha-1 adrenergic receptor 10821720
D(1B) dopamine receptor Ki = 12.7 nM 7.9 Inhibition of D5 dopamine receptor in HEK 293 cells by intracellular calcium ass... 16539400
D(1B) dopamine receptor Ki = 12.7 nM 7.9 Activity at human D5 dopamine receptor expressed in HEK293 cells by calcium fluo... 17034146
D(2) dopamine receptor Ki = 19.0 nM 7.72 Inhibition of D2L dopamine receptor in HEK 293 cells by intracellular calcium as... 16539400
D(2) dopamine receptor Ki = 19.0 nM 7.72 Activity at human D2L dopamine receptor expressed in HEK293 cells by calcium flu... 17034146
Serotonin 2 (5-HT2) receptor Ki = 20.0 nM 7.7 Binding affinity against 5-hydroxytryptamine 2 receptor in rat striatum using [3... 10821720
D(3) dopamine receptor Ki = 25.9 nM 7.59 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 17034146

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
10821720 10.1021/jm9911478 Unchecked 4
17188870 10.1016/j.bmcl.2006.11.093 D(2) dopamine receptor 3
17188870 10.1016/j.bmcl.2006.11.093 D(1A) dopamine receptor 3
17188870 10.1016/j.bmcl.2006.11.093 D(1B) dopamine receptor 3
10821720 10.1021/jm9911478 D(2) dopamine receptor 2
10821720 10.1021/jm9911478 Serotonin 2 (5-HT2) receptor 2
34797051 10.1021/acs.jmedchem.1c01327 D(1A) dopamine receptor 2
10821720 10.1021/jm9911478 D(1A) dopamine receptor 2
10821720 10.1021/jm9911478 Adrenergic receptor alpha-1 2
17034146 10.1021/jm060213k D(1B) dopamine receptor 2
16539400 10.1021/jm051237e D(1A) dopamine receptor 2
16539400 10.1021/jm051237e D(2) dopamine receptor 2
16539400 10.1021/jm051237e D(3) dopamine receptor 2
16539400 10.1021/jm051237e D(1B) dopamine receptor 2
17034146 10.1021/jm060213k D(1A) dopamine receptor 2
17034146 10.1021/jm060213k D(2) dopamine receptor 2
34797051 10.1021/acs.jmedchem.1c01327 D(4) dopamine receptor 1
10821720 10.1021/jm9911478 Glutamate [NMDA] receptor 1
10821720 10.1021/jm9911478 Neuronal acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine